CID 71296227

1-hexadecanoyl-2-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycero-3-phospho-d-myo-inositol(1-)

Structural Information

Molecular Formula
C45H79O13P
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H79O13P/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-39(47)57-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)35-55-38(46)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h11,13,17-18,20,22,26,28,37,40-45,48-52H,3-10,12,14-16,19,21,23-25,27,29-36H2,1-2H3,(H,53,54)/b13-11-,18-17-,22-20-,28-26-/t37-,40?,41-,42+,43-,44-,45?/m1/s1
InChIKey
KIQYUSYSJTUGFZ-UVYWGIEFSA-N
Compound name
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

25
Patents

858.5258 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.53308 296.4
[M+Na]+ 881.51502 292.1
[M-H]- 857.51852 290.1
[M+NH4]+ 876.55962 296.7
[M+K]+ 897.48896 294.9
[M+H-H2O]+ 841.52306 282.4
[M+HCOO]- 903.52400 297.0
[M+CH3COO]- 917.53965 296.6
[M+Na-2H]- 879.50047 269.9
[M]+ 858.52525 292.7
[M]- 858.52635 292.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe